An optimized interatomic potential for Cu-Ni alloys with the embedded-atom method


Onat B., Durukanoglu S.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.26, sa.3, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 26 Konu: 3
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1088/0953-8984/26/3/035404
  • Dergi Adı: JOURNAL OF PHYSICS-CONDENSED MATTER

Özet

We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu-Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu-Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni.